vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.06.21 19:08:24 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical Spectra, GW, quasiparticle shifts From job 467, LKD no ring (compare job 472 again job 1263) PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1e-08 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 4830 ICHARG = 2 LWAVE = .TRUE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.77 0.32 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: Optical Spectra, GW, quasiparticle shif positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.053 0.974 0.001- 241 1.48 80 1.64 70 1.67 176 1.87 2 0.235 0.046 0.421- 74 1.63 71 1.64 105 1.64 91 1.66 3 0.132 0.245 0.164- 81 1.66 73 1.67 172 1.86 209 1.90 4 0.240 0.363 0.244- 217 1.49 73 1.67 72 1.67 173 1.86 5 0.067 0.076 0.496- 75 1.64 74 1.65 77 1.68 174 1.89 6 0.214 0.024 0.909- 95 1.62 80 1.63 76 1.64 110 1.66 7 0.024 0.163 0.661- 242 1.47 79 1.65 77 1.66 142 1.67 8 0.176 0.159 0.779- 78 1.62 79 1.65 76 1.66 175 1.85 9 0.121 0.350 0.003- 243 1.49 81 1.64 87 1.65 178 1.85 10 0.278 0.472 0.383- 83 1.64 115 1.66 72 1.67 177 1.90 11 0.081 0.628 0.161- 244 1.46 82 1.65 148 1.66 88 1.66 12 0.243 0.656 0.274- 82 1.69 180 1.87 179 1.89 177 1.91 13 0.118 0.398 0.450- 84 1.67 83 1.67 181 1.86 183 1.86 14 0.185 0.342 0.835- 78 1.63 87 1.65 121 1.65 182 1.84 15 0.076 0.644 0.679- 245 1.50 155 1.68 188 1.87 184 1.89 16 0.266 0.649 0.709- 246 1.48 85 1.68 86 1.70 184 1.87 17 0.109 0.745 0.008- 88 1.65 98 1.65 99 1.66 90 1.67 18 0.295 0.810 0.400- 247 1.47 89 1.68 126 1.70 179 1.86 19 0.107 0.887 0.146- 162 1.64 70 1.65 93 1.66 90 1.67 20 0.245 0.936 0.277- 92 1.63 89 1.65 91 1.66 93 1.67 21 0.071 0.712 0.498- 188 1.86 186 1.88 189 1.90 187 1.91 22 0.254 0.736 0.873- 94 1.65 85 1.67 98 1.68 205 1.84 23 0.991 0.963 0.618- 218 1.48 249 1.49 75 1.67 215 1.84 24 0.268 0.898 0.776- 94 1.62 95 1.63 97 1.64 96 1.66 25 0.370 0.026 0.016- 101 1.66 110 1.66 100 1.71 194 1.85 26 0.654 0.106 0.400- 104 1.67 137 1.67 190 1.87 204 1.87 27 0.463 0.172 0.974- 336 1.48 250 1.49 111 1.64 101 1.65 28 0.616 0.298 0.220- 219 1.48 102 1.68 103 1.70 191 1.85 29 0.389 0.033 0.530- 220 1.49 105 1.65 106 1.67 193 1.86 30 0.622 0.097 0.854- 337 1.47 145 1.68 130 1.68 192 1.88 31 0.494 0.197 0.554- 251 1.47 109 1.65 116 1.66 193 1.87 32 0.588 0.250 0.711- 108 1.63 109 1.65 107 1.65 192 1.88 33 0.394 0.323 0.911- 221 1.47 112 1.62 120 1.63 111 1.66 34 0.573 0.451 0.342- 150 1.66 102 1.71 195 1.87 197 1.96 35 0.395 0.467 0.024- 222 1.49 252 1.49 112 1.66 202 1.86 36 0.570 0.560 0.188- 253 1.49 114 1.65 113 1.68 195 1.86 37 0.436 0.525 0.479- 223 1.49 115 1.67 117 1.72 197 1.92 38 0.490 0.400 0.758- 254 1.48 107 1.65 120 1.66 199 1.87 39 0.548 0.601 0.744- 255 1.47 118 1.69 119 1.70 199 1.88 40 0.540 0.789 0.039- 256 1.48 378 1.50 133 1.64 122 1.64 41 0.635 0.767 0.378- 125 1.65 165 1.69 196 1.85 203 1.92 42 0.497 0.881 0.283- 224 1.48 258 1.50 124 1.71 203 1.90 43 0.426 0.767 0.542- 225 1.46 129 1.64 127 1.66 126 1.68 44 0.622 0.713 0.890- 128 1.63 133 1.63 118 1.65 171 1.68 45 0.420 0.916 0.669- 129 1.63 106 1.64 96 1.64 132 1.65 46 0.596 0.941 0.750- 226 1.47 131 1.65 132 1.67 130 1.68 47 0.934 0.062 0.339- 161 1.71 210 1.87 174 1.91 207 1.93 48 0.772 0.261 0.099- 136 1.67 103 1.67 135 1.73 211 1.88 49 0.922 0.245 0.229- 136 1.70 209 1.92 207 1.93 208 1.96 50 0.712 0.068 0.576- 259 1.48 138 1.63 137 1.64 140 1.65 51 0.890 0.057 0.921- 139 1.64 169 1.64 144 1.69 176 1.88 52 0.768 0.236 0.637- 108 1.63 151 1.63 140 1.64 143 1.64 53 0.919 0.285 0.739- 227 1.47 141 1.65 143 1.66 142 1.67 54 0.738 0.383 0.943- 157 1.67 214 1.84 212 1.87 211 1.90 55 0.963 0.430 0.343- 84 1.63 149 1.65 146 1.67 208 1.93 56 0.752 0.568 0.156- 338 1.48 158 1.65 113 1.65 213 1.86 57 0.930 0.606 0.269- 148 1.66 147 1.66 146 1.66 213 1.88 58 0.835 0.499 0.464- 228 1.48 339 1.48 149 1.65 153 1.66 59 0.878 0.441 0.828- 157 1.63 152 1.64 141 1.67 185 1.85 60 0.814 0.606 0.606- 166 1.65 156 1.66 153 1.67 200 1.85 61 0.922 0.611 0.759- 152 1.63 155 1.63 156 1.65 154 1.65 62 0.764 0.693 0.025- 158 1.66 160 1.66 171 1.67 216 1.86 63 0.919 0.767 0.380- 147 1.66 164 1.66 159 1.68 187 1.85 64 0.793 0.861 0.117- 134 1.62 123 1.65 163 1.66 160 1.66 65 0.941 0.895 0.234- 162 1.65 161 1.65 159 1.66 163 1.66 66 0.770 0.771 0.513- 165 1.64 166 1.64 168 1.65 164 1.66 67 0.951 0.759 0.887- 260 1.46 154 1.64 99 1.66 167 1.67 68 0.756 0.905 0.655- 138 1.63 168 1.63 131 1.64 170 1.66 69 0.855 0.891 0.823- 261 1.48 169 1.63 170 1.64 167 1.66 70 0.084 0.970 0.096- 19 1.65 1 1.67 71 0.263 0.128 0.373- 229 0.98 2 1.64 72 0.286 0.387 0.330- 4 1.67 10 1.67 73 0.184 0.280 0.244- 4 1.67 3 1.67 74 0.167 0.069 0.487- 2 1.63 5 1.65 75 0.036 0.989 0.531- 5 1.64 23 1.67 76 0.184 0.107 0.863- 6 1.64 8 1.66 77 0.047 0.146 0.565- 7 1.66 5 1.68 78 0.162 0.253 0.802- 8 1.62 14 1.63 79 0.099 0.138 0.720- 7 1.65 8 1.65 80 0.132 0.981 0.942- 6 1.63 1 1.64 81 0.141 0.313 0.092- 9 1.64 3 1.66 82 0.153 0.650 0.225- 11 1.65 12 1.69 83 0.192 0.463 0.431- 10 1.64 13 1.67 84 0.051 0.401 0.374- 55 1.63 13 1.67 85 0.254 0.659 0.809- 22 1.67 16 1.68 86 0.347 0.595 0.678- 198 1.41 16 1.70 87 0.190 0.333 0.934- 9 1.65 14 1.65 88 0.090 0.671 0.071- 17 1.65 11 1.66 89 0.305 0.866 0.316- 20 1.65 18 1.68 90 0.124 0.821 0.072- 19 1.67 17 1.67 91 0.201 0.980 0.355- 20 1.66 2 1.66 92 0.297 0.008 0.236- 248 1.00 20 1.63 93 0.183 0.897 0.208- 19 1.66 20 1.67 94 0.235 0.817 0.819- 24 1.62 22 1.65 95 0.261 0.970 0.843- 6 1.62 24 1.63 96 0.363 0.895 0.748- 45 1.64 24 1.66 97 0.210 0.915 0.698- 230 0.97 24 1.64 98 0.188 0.729 0.949- 17 1.65 22 1.68 99 0.034 0.755 0.942- 67 1.66 17 1.66 100 0.384 0.978 0.106- 201 1.47 25 1.71 101 0.405 0.118 0.034- 27 1.65 25 1.66 102 0.605 0.365 0.294- 28 1.68 34 1.71 103 0.700 0.293 0.162- 48 1.67 28 1.70 104 0.554 0.095 0.394- 231 0.97 26 1.67 105 0.311 0.009 0.472- 2 1.64 29 1.65 106 0.376 0.991 0.621- 45 1.64 29 1.67 107 0.569 0.345 0.731- 32 1.65 38 1.65 108 0.678 0.249 0.673- 52 1.63 32 1.63 109 0.518 0.222 0.647- 32 1.65 31 1.65 110 0.276 0.035 0.987- 25 1.66 6 1.66 111 0.447 0.269 0.976- 27 1.64 33 1.66 112 0.357 0.399 0.961- 33 1.62 35 1.66 113 0.667 0.535 0.197- 56 1.65 36 1.68 114 0.554 0.657 0.204- 232 0.98 36 1.65 115 0.351 0.478 0.451- 10 1.66 37 1.67 116 0.484 0.279 0.498- 233 0.97 31 1.66 117 0.436 0.549 0.580- 198 1.44 37 1.72 118 0.574 0.653 0.827- 44 1.65 39 1.69 119 0.477 0.640 0.680- 198 1.42 39 1.70 120 0.450 0.353 0.837- 33 1.63 38 1.66 121 0.270 0.375 0.795- 234 0.97 14 1.65 122 0.454 0.754 0.074- 257 0.97 40 1.64 123 0.740 0.834 0.197- 235 0.97 64 1.65 124 0.481 0.907 0.185- 201 1.41 42 1.71 125 0.556 0.710 0.398- 236 0.97 41 1.65 126 0.377 0.785 0.455- 43 1.68 18 1.70 127 0.390 0.681 0.579- 198 1.41 43 1.66 128 0.661 0.780 0.831- 237 0.98 44 1.63 129 0.418 0.839 0.609- 45 1.63 43 1.64 130 0.638 0.028 0.782- 46 1.68 30 1.68 131 0.665 0.898 0.692- 68 1.64 46 1.65 132 0.511 0.945 0.697- 45 1.65 46 1.67 133 0.552 0.745 0.952- 44 1.63 40 1.64 134 0.749 0.937 0.073- 353 0.98 64 1.62 135 0.737 0.179 0.045- 206 1.42 48 1.73 136 0.853 0.239 0.154- 48 1.67 49 1.70 137 0.691 0.057 0.480- 50 1.64 26 1.67 138 0.763 0.991 0.609- 68 1.63 50 1.63 139 0.900 0.128 0.853- 238 0.97 51 1.64 140 0.769 0.148 0.592- 52 1.64 50 1.65 141 0.906 0.383 0.751- 53 1.65 59 1.67 142 0.993 0.258 0.676- 53 1.67 7 1.67 143 0.835 0.241 0.709- 52 1.64 53 1.66 144 0.812 0.082 0.982- 206 1.42 51 1.69 145 0.692 0.116 0.925- 206 1.42 30 1.68 146 0.972 0.522 0.303- 57 1.66 55 1.67 147 0.916 0.676 0.339- 57 1.66 63 1.66 148 0.992 0.647 0.201- 57 1.66 11 1.66 149 0.904 0.440 0.422- 58 1.65 55 1.65 150 0.659 0.499 0.362- 239 0.98 34 1.66 151 0.796 0.307 0.575- 240 0.97 52 1.63 152 0.873 0.534 0.795- 61 1.63 59 1.64 153 0.869 0.554 0.540- 58 1.66 60 1.67 154 0.934 0.681 0.828- 67 1.64 61 1.65 155 0.013 0.585 0.733- 61 1.63 15 1.68 156 0.869 0.643 0.681- 61 1.65 60 1.66 157 0.791 0.413 0.862- 59 1.63 54 1.67 158 0.727 0.651 0.108- 56 1.65 62 1.66 159 0.905 0.834 0.305- 65 1.66 63 1.68 160 0.789 0.786 0.051- 62 1.66 64 1.66 161 0.946 0.988 0.267- 65 1.65 47 1.71 162 0.030 0.863 0.204- 19 1.64 65 1.65 163 0.883 0.885 0.153- 64 1.66 65 1.66 164 0.845 0.779 0.447- 66 1.66 63 1.66 165 0.685 0.788 0.464- 66 1.64 41 1.69 166 0.774 0.682 0.556- 66 1.64 60 1.65 167 0.940 0.839 0.828- 69 1.66 67 1.67 168 0.776 0.836 0.588- 68 1.63 66 1.65 169 0.868 0.975 0.872- 69 1.63 51 1.64 170 0.822 0.902 0.730- 69 1.64 68 1.66 171 0.697 0.684 0.951- 62 1.67 44 1.68 172 0.185 0.153 0.127- 312 1.10 287 1.10 262 1.10 3 1.86 173 0.170 0.446 0.217- 263 1.09 288 1.10 313 1.10 4 1.86 174 0.032 0.094 0.389- 359 1.10 340 1.11 5 1.89 47 1.91 175 0.271 0.151 0.720- 289 1.10 264 1.10 314 1.10 8 1.85 176 0.981 0.060 0.988- 360 1.10 341 1.10 1 1.87 51 1.88 177 0.293 0.560 0.312- 342 1.11 361 1.11 10 1.90 12 1.91 178 0.116 0.462 0.010- 265 1.09 290 1.10 315 1.10 9 1.85 179 0.232 0.725 0.364- 343 1.10 362 1.11 18 1.86 12 1.89 180 0.315 0.698 0.198- 291 1.10 316 1.10 266 1.10 12 1.87 181 0.158 0.294 0.456- 292 1.10 267 1.10 317 1.10 13 1.86 182 0.109 0.414 0.798- 318 1.09 293 1.10 268 1.10 14 1.84 183 0.069 0.426 0.547- 294 1.10 269 1.10 319 1.10 13 1.86 184 0.177 0.592 0.669- 344 1.10 363 1.10 16 1.87 15 1.89 185 0.948 0.445 0.915- 270 1.09 295 1.09 320 1.10 59 1.85 186 0.096 0.619 0.438- 271 1.09 321 1.10 296 1.10 21 1.88 187 0.017 0.785 0.429- 345 1.10 364 1.11 63 1.85 21 1.91 188 0.018 0.667 0.586- 346 1.10 365 1.10 21 1.86 15 1.87 189 0.159 0.769 0.545- 322 1.10 272 1.10 297 1.10 21 1.90 190 0.677 0.215 0.417- 273 1.09 298 1.10 323 1.10 26 1.87 191 0.529 0.306 0.150- 324 1.10 299 1.10 274 1.10 28 1.85 192 0.573 0.183 0.801- 366 1.10 347 1.11 32 1.88 30 1.88 193 0.395 0.143 0.546- 348 1.10 367 1.11 29 1.86 31 1.87 194 0.427 0.970 0.939- 325 1.10 275 1.10 300 1.10 25 1.85 195 0.511 0.505 0.265- 349 1.10 368 1.10 36 1.86 34 1.87 196 0.703 0.699 0.321- 301 1.09 276 1.09 326 1.10 41 1.85 197 0.524 0.456 0.449- 369 1.10 350 1.11 37 1.92 34 1.96 198 0.413 0.617 0.629- 86 1.41 127 1.41 119 1.42 117 1.44 199 0.523 0.502 0.791- 351 1.11 370 1.11 38 1.87 39 1.88 200 0.742 0.532 0.647- 302 1.09 277 1.10 327 1.10 60 1.85 201 0.461 0.981 0.148- 278 1.10 303 1.10 124 1.41 100 1.47 202 0.336 0.561 0.012- 279 1.10 328 1.10 304 1.10 35 1.86 203 0.603 0.862 0.322- 371 1.10 352 1.11 42 1.90 41 1.92 204 0.694 0.063 0.304- 280 1.09 305 1.10 329 1.10 26 1.87 205 0.356 0.748 0.915- 306 1.09 330 1.10 281 1.10 22 1.84 206 0.759 0.147 0.968- 372 1.10 144 1.42 135 1.42 145 1.42 207 0.887 0.162 0.303- 354 1.10 373 1.11 49 1.93 47 1.93 208 0.915 0.357 0.266- 355 1.11 374 1.11 55 1.93 49 1.96 209 0.026 0.212 0.192- 375 1.11 356 1.11 3 1.90 49 1.92 210 0.872 0.013 0.418- 282 1.09 307 1.10 331 1.10 47 1.87 211 0.805 0.339 0.025- 376 1.10 357 1.11 48 1.88 54 1.90 212 0.675 0.469 0.979- 332 1.10 283 1.10 308 1.10 54 1.87 213 0.828 0.569 0.237- 358 1.10 377 1.11 56 1.86 57 1.88 214 0.668 0.306 0.902- 333 1.10 309 1.10 284 1.10 54 1.84 215 0.982 0.853 0.623- 310 1.09 285 1.10 334 1.10 23 1.84 216 0.855 0.632 0.001- 335 1.09 311 1.10 286 1.10 62 1.86 217 0.306 0.350 0.185- 4 1.49 218 0.911 0.003 0.619- 23 1.48 219 0.614 0.219 0.262- 28 1.48 220 0.461 0.995 0.493- 29 1.49 221 0.332 0.267 0.880- 33 1.47 222 0.481 0.479 0.003- 35 1.49 223 0.438 0.603 0.435- 37 1.49 224 0.451 0.804 0.288- 42 1.48 225 0.512 0.760 0.523- 43 1.46 226 0.576 0.896 0.822- 46 1.47 227 0.940 0.255 0.819- 53 1.47 228 0.805 0.556 0.404- 58 1.48 229 0.281 0.118 0.318- 71 0.98 230 0.233 0.947 0.654- 97 0.97 231 0.534 0.045 0.373- 104 0.97 232 0.582 0.693 0.167- 114 0.98 233 0.432 0.288 0.474- 116 0.97 234 0.306 0.337 0.769- 121 0.97 235 0.773 0.822 0.243- 123 0.97 236 0.503 0.735 0.399- 125 0.97 237 0.706 0.811 0.853- 128 0.98 238 0.878 0.119 0.799- 139 0.97 239 0.687 0.509 0.312- 150 0.98 240 0.767 0.314 0.524- 151 0.97 241 0.011 0.898 0.981- 1 1.48 242 0.954 0.113 0.683- 7 1.47 243 0.045 0.309 0.977- 9 1.49 244 0.082 0.542 0.144- 11 1.46 245 0.088 0.720 0.726- 15 1.50 246 0.275 0.731 0.676- 16 1.48 247 0.250 0.863 0.455- 18 1.47 248 0.323 0.998 0.182- 92 1.00 249 0.041 0.993 0.686- 23 1.49 250 0.444 0.143 0.892- 27 1.49 251 0.564 0.151 0.526- 31 1.47 252 0.390 0.435 0.108- 35 1.49 253 0.547 0.539 0.104- 36 1.49 254 0.429 0.399 0.692- 38 1.48 255 0.619 0.605 0.692- 39 1.47 256 0.541 0.877 0.027- 40 1.48 257 0.439 0.769 0.128- 122 0.97 258 0.460 0.947 0.332- 42 1.50 259 0.636 0.075 0.622- 50 1.48 260 0.886 0.766 0.946- 67 1.46 261 0.792 0.847 0.869- 69 1.48 262 0.248 0.168 0.112- 172 1.10 263 0.165 0.493 0.263- 173 1.09 264 0.267 0.193 0.669- 175 1.10 265 0.063 0.485 0.042- 178 1.09 266 0.372 0.711 0.227- 180 1.10 267 0.110 0.254 0.479- 181 1.10 268 0.108 0.411 0.732- 182 1.10 269 0.116 0.441 0.591- 183 1.10 270 1.000 0.484 0.902- 185 1.09 271 0.103 0.628 0.373- 186 1.09 272 0.218 0.741 0.534- 189 1.10 273 0.633 0.254 0.388- 190 1.09 274 0.472 0.309 0.183- 191 1.10 275 0.421 0.999 0.879- 194 1.10 276 0.766 0.707 0.338- 196 1.09 277 0.688 0.525 0.610- 200 1.10 278 0.509 0.997 0.104- 201 1.10 279 0.277 0.558 0.043- 202 1.10 280 0.756 0.040 0.308- 204 1.09 281 0.396 0.771 0.867- 205 1.10 282 0.815 0.986 0.399- 210 1.09 283 0.654 0.458 0.041- 212 1.10 284 0.636 0.274 0.950- 214 1.10 285 0.942 0.829 0.577- 215 1.10 286 0.908 0.656 0.032- 216 1.10 287 0.155 0.132 0.072- 172 1.10 288 0.190 0.475 0.161- 173 1.10 289 0.281 0.090 0.696- 175 1.10 290 0.117 0.489 0.949- 178 1.10 291 0.326 0.655 0.149- 180 1.10 292 0.180 0.269 0.399- 181 1.10 293 0.121 0.476 0.816- 182 1.10 294 0.027 0.477 0.543- 183 1.10 295 0.969 0.386 0.935- 185 1.09 296 0.046 0.576 0.446- 186 1.10 297 0.151 0.772 0.610- 189 1.10 298 0.676 0.227 0.482- 190 1.10 299 0.528 0.252 0.112- 191 1.10 300 0.403 0.909 0.934- 194 1.10 301 0.697 0.705 0.256- 196 1.09 302 0.724 0.546 0.709- 200 1.09 303 0.456 0.029 0.194- 201 1.10 304 0.370 0.612 0.037- 202 1.10 305 0.656 0.013 0.283- 204 1.10 306 0.383 0.692 0.937- 205 1.09 307 0.859 0.055 0.467- 210 1.10 308 0.621 0.474 0.941- 212 1.10 309 0.700 0.262 0.865- 214 1.10 310 0.042 0.826 0.618- 215 1.09 311 0.846 0.570 0.024- 216 1.10 312 0.185 0.103 0.170- 172 1.10 313 0.110 0.422 0.206- 173 1.10 314 0.323 0.167 0.757- 175 1.10 315 0.170 0.483 0.041- 178 1.10 316 0.291 0.753 0.171- 180 1.10 317 0.208 0.291 0.500- 181 1.10 318 0.048 0.398 0.818- 182 1.09 319 0.035 0.374 0.570- 183 1.10 320 0.914 0.473 0.965- 185 1.10 321 0.150 0.589 0.461- 186 1.10 322 0.162 0.831 0.524- 189 1.10 323 0.737 0.229 0.393- 190 1.10 324 0.533 0.358 0.109- 191 1.10 325 0.491 0.966 0.953- 194 1.10 326 0.684 0.638 0.339- 196 1.10 327 0.773 0.473 0.648- 200 1.10 328 0.325 0.572 0.948- 202 1.10 329 0.692 0.109 0.257- 204 1.10 330 0.357 0.790 0.966- 205 1.10 331 0.909 0.964 0.444- 210 1.10 332 0.706 0.527 0.978- 212 1.10 333 0.625 0.337 0.864- 214 1.10 334 0.958 0.836 0.682- 215 1.10 335 0.868 0.626 0.937- 216 1.09 336 0.547 0.161 0.001- 27 1.48 337 0.561 0.058 0.905- 30 1.47 338 0.778 0.505 0.098- 56 1.48 339 0.770 0.445 0.494- 58 1.48 340 0.082 0.067 0.353- 174 1.11 341 0.014 0.114 0.967- 176 1.10 342 0.316 0.531 0.257- 177 1.11 343 0.219 0.686 0.415- 179 1.10 344 0.190 0.577 0.606- 184 1.10 345 0.014 0.845 0.458- 187 1.10 346 0.970 0.706 0.608- 188 1.10 347 0.517 0.152 0.784- 192 1.11 348 0.360 0.157 0.601- 193 1.10 349 0.473 0.550 0.296- 195 1.10 350 0.577 0.475 0.485- 197 1.11 351 0.478 0.519 0.838- 199 1.11 352 0.644 0.864 0.269- 203 1.11 353 0.775 0.986 0.055- 134 0.98 354 0.825 0.150 0.284- 207 1.10 355 0.850 0.365 0.277- 208 1.11 356 0.043 0.168 0.240- 209 1.11 357 0.857 0.311 0.994- 211 1.11 358 0.794 0.585 0.292- 213 1.10 359 0.039 0.160 0.378- 174 1.10 360 0.958 0.074 0.048- 176 1.10 361 0.346 0.590 0.337- 177 1.11 362 0.176 0.758 0.353- 179 1.11 363 0.174 0.534 0.702- 184 1.10 364 0.059 0.793 0.378- 187 1.11 365 0.989 0.610 0.567- 188 1.10 366 0.554 0.226 0.849- 192 1.10 367 0.363 0.171 0.495- 193 1.11 368 0.470 0.462 0.235- 195 1.10 369 0.510 0.395 0.472- 197 1.10 370 0.579 0.490 0.825- 199 1.11 371 0.620 0.915 0.359- 203 1.10 372 0.789 0.193 0.932- 206 1.10 373 0.882 0.191 0.363- 207 1.11 374 0.926 0.387 0.208- 208 1.11 375 0.011 0.172 0.141- 209 1.11 376 0.831 0.389 0.060- 211 1.10 377 0.836 0.503 0.241- 213 1.11 378 0.608 0.768 0.095- 40 1.50 LATTYP: Found a simple cubic cell. ALAT = 16.6100000000 Lattice vectors: A1 = ( 16.6100000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.6100000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 16.6100000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4582.5678 direct lattice vectors reciprocal lattice vectors 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 length of vectors 16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696 position of ions in fractional coordinates (direct lattice) 0.052814860 0.974314370 0.000768810 0.235132990 0.046014840 0.421145080 0.132422220 0.244601880 0.164490140 0.239965150 0.363355700 0.243834980 0.067498950 0.075841350 0.495572270 0.213549520 0.024224050 0.909019500 0.023828690 0.163104310 0.660865860 0.176413790 0.159382330 0.778506790 0.120698190 0.350447410 0.003028260 0.278375480 0.471786670 0.383273430 0.081217950 0.628098750 0.161104730 0.242792060 0.656470120 0.273623330 0.117754100 0.397779380 0.449652870 0.184786320 0.342151790 0.834890900 0.076408950 0.643786860 0.679090440 0.266042390 0.648500960 0.709026220 0.109266280 0.745108160 0.007608510 0.294855880 0.810472620 0.399914290 0.106527050 0.886822560 0.145606450 0.245388440 0.935715500 0.276998530 0.071259170 0.711550430 0.498019930 0.254334370 0.736154900 0.873338020 0.990944640 0.963486060 0.617513580 0.267889890 0.898318720 0.776130250 0.370393700 0.026222400 0.016245600 0.653779600 0.105572040 0.400361020 0.462826100 0.171713880 0.974055290 0.615548840 0.297511770 0.219814130 0.388600370 0.032553920 0.530418220 0.622325330 0.096503520 0.854263810 0.493722870 0.196917100 0.553641960 0.587617560 0.249823490 0.710944850 0.393591120 0.323269790 0.910977510 0.573176940 0.450749230 0.342249250 0.394836980 0.466604480 0.023754990 0.569821470 0.559841060 0.187945280 0.436226000 0.525069830 0.478985540 0.489643300 0.399776010 0.757506110 0.547747080 0.600943900 0.743547750 0.540088720 0.789304890 0.039373410 0.635093300 0.767029300 0.378412510 0.497116300 0.880623510 0.282554120 0.425813440 0.766862960 0.541595180 0.621985940 0.712541060 0.890424320 0.419832940 0.916242190 0.669400690 0.596443400 0.941230540 0.749710630 0.934236620 0.061541530 0.338657440 0.771563610 0.260817120 0.099108110 0.922106360 0.244925550 0.229393330 0.711804460 0.068148660 0.575906170 0.889690780 0.057291940 0.920891300 0.768288530 0.235643810 0.636760830 0.919219140 0.285099360 0.739047280 0.737730220 0.383089450 0.942689950 0.963021220 0.430192850 0.342770190 0.751795790 0.567566190 0.155684330 0.930257650 0.606252070 0.268573260 0.834927050 0.498550060 0.464044040 0.878359870 0.441384860 0.827802820 0.814156500 0.606042860 0.605934400 0.922125600 0.611122580 0.758831600 0.764355810 0.692661640 0.025447940 0.918505630 0.766901330 0.379804960 0.793073380 0.860911570 0.117226530 0.940632090 0.894635740 0.234076240 0.769990710 0.770931770 0.512637010 0.950948130 0.758664440 0.887400100 0.755994790 0.904870570 0.654877270 0.854504820 0.890535040 0.822836840 0.083954850 0.969970840 0.096329440 0.262708640 0.127671360 0.372641790 0.286416120 0.386785740 0.329651740 0.183518930 0.280434230 0.243590730 0.166572750 0.069458150 0.487377440 0.035601830 0.989446830 0.530962450 0.184128530 0.106816180 0.863109900 0.046987380 0.146444760 0.564991860 0.162113050 0.252657540 0.802382640 0.098845400 0.137589890 0.720451760 0.132295180 0.981116900 0.942351200 0.141224840 0.312909830 0.091892760 0.153290540 0.650112310 0.225454850 0.192290050 0.462743640 0.430541060 0.051487760 0.401428180 0.374003600 0.254376000 0.658807660 0.809016100 0.347314230 0.594627190 0.677706790 0.189988460 0.333046340 0.933848610 0.090486920 0.671449140 0.071405930 0.305039700 0.866015390 0.315749780 0.123981840 0.821161040 0.071688210 0.200602130 0.979584460 0.354613560 0.296910590 0.008340090 0.235625820 0.183226550 0.897282570 0.208385810 0.234512070 0.816858430 0.818709530 0.261184470 0.970011270 0.843047640 0.363488380 0.895248140 0.748023980 0.209925810 0.915108130 0.698106770 0.187567620 0.728538110 0.948644490 0.034482250 0.754982770 0.941666150 0.383806630 0.977685760 0.105887380 0.404591150 0.118088360 0.034283870 0.604713060 0.365476830 0.293878110 0.700225560 0.292756870 0.162164050 0.554086090 0.095411310 0.394098670 0.311446190 0.009301110 0.472264580 0.376498200 0.990731800 0.620716130 0.568613180 0.345163050 0.731323720 0.677945310 0.248524450 0.672625710 0.517539210 0.221544800 0.646922640 0.275600990 0.035378590 0.986599610 0.446732570 0.269095630 0.975625120 0.357404640 0.398878200 0.960849440 0.667267290 0.535360930 0.197457010 0.554474180 0.656673340 0.204266050 0.351499340 0.477979960 0.451195690 0.484352470 0.279170500 0.497656810 0.436131230 0.549354410 0.579855950 0.574065580 0.652695310 0.827335930 0.477450960 0.640225170 0.680350810 0.450339910 0.353130020 0.836649470 0.269685220 0.375143690 0.794526880 0.454289000 0.754213370 0.074024950 0.740132560 0.833948850 0.196540930 0.481207960 0.907173550 0.184555130 0.555871160 0.710074400 0.397723490 0.376888100 0.784878740 0.455023200 0.389935410 0.681163120 0.578860120 0.661017200 0.780186430 0.830791120 0.418080400 0.838919610 0.608611610 0.637563190 0.027681560 0.781503130 0.664528190 0.898003400 0.692039030 0.510782730 0.945094250 0.697049620 0.552473840 0.745166520 0.951960190 0.749474730 0.936704810 0.073472600 0.736707490 0.179470040 0.044546660 0.852713910 0.239287440 0.154049010 0.691315180 0.056731740 0.480186790 0.763334840 0.991286700 0.609170070 0.900318760 0.127729030 0.852723760 0.769037360 0.147674250 0.592067630 0.905658530 0.382872640 0.750655500 0.992566760 0.257664620 0.675866820 0.835090000 0.240503400 0.709277480 0.812436420 0.081543150 0.982084110 0.691658640 0.116494390 0.924802210 0.972488330 0.522415510 0.303144250 0.915860480 0.675916910 0.338535090 0.991704240 0.646729530 0.201218810 0.903540070 0.440395820 0.422045510 0.658600730 0.498654890 0.362490280 0.795629920 0.306790890 0.574518900 0.872726820 0.534269120 0.794513840 0.869351250 0.553604380 0.540140540 0.934291900 0.681032040 0.828447000 0.013437270 0.585432280 0.732667950 0.869097190 0.642790060 0.681224930 0.790922310 0.412640880 0.862397910 0.726648080 0.650689980 0.107639390 0.905055880 0.833769120 0.304740580 0.788646530 0.785980780 0.051354670 0.945821820 0.988328320 0.266920280 0.030130020 0.863456510 0.204099280 0.883094830 0.885131260 0.152897490 0.845176340 0.778516130 0.447060090 0.685478720 0.787693350 0.464254170 0.774359830 0.682077650 0.555669090 0.939692900 0.839125310 0.828208010 0.776274980 0.835754700 0.587929520 0.868412090 0.974500650 0.871677790 0.822021620 0.901949460 0.730110280 0.697252360 0.684303320 0.951333480 0.184914780 0.153140350 0.126970270 0.170132930 0.446483090 0.216582380 0.032452450 0.094418340 0.388828560 0.270649930 0.150805530 0.720049370 0.980860280 0.060080800 0.987527990 0.292566940 0.560115800 0.311783290 0.115578530 0.461757690 0.009674340 0.232271190 0.724595880 0.363931070 0.314531470 0.697768680 0.197682440 0.158013900 0.293711490 0.456456140 0.108575310 0.413607180 0.798106070 0.069278510 0.425615850 0.546846380 0.177033010 0.592095240 0.669444850 0.947652900 0.445357370 0.914629950 0.095666910 0.619118670 0.437830640 0.016721760 0.785454180 0.428618430 0.017928890 0.666719980 0.585674190 0.158630180 0.768591110 0.544672300 0.676713430 0.214510540 0.416878360 0.529289970 0.306242630 0.149717100 0.572904640 0.183389700 0.801152680 0.395114560 0.143203050 0.546070400 0.426991630 0.970270260 0.938588960 0.510808040 0.504582090 0.265171390 0.702791650 0.699485350 0.321365690 0.524205030 0.455959380 0.449153380 0.413204130 0.616587600 0.629196640 0.522611050 0.501750010 0.791380580 0.741837010 0.531639200 0.646963080 0.461424280 0.981385030 0.148465730 0.336176870 0.561008810 0.012374070 0.602978390 0.862450380 0.321716640 0.694206050 0.062515870 0.304212210 0.356325400 0.747994850 0.914853920 0.758933740 0.146769910 0.968489150 0.887448260 0.161926890 0.302929900 0.915435580 0.356959350 0.266194450 0.026114270 0.212003270 0.191655810 0.871848760 0.012792360 0.418386490 0.804512480 0.339313310 0.024676030 0.674840010 0.468876200 0.979173540 0.828151460 0.569408700 0.237168300 0.668258910 0.306384790 0.902425230 0.982041890 0.853305110 0.623284380 0.855122630 0.631562440 0.001459390 0.306345100 0.349808520 0.184920560 0.910931840 0.002850230 0.619118470 0.614373080 0.218701550 0.261552570 0.460686510 0.994921270 0.493139600 0.332037320 0.267131800 0.880490500 0.481293280 0.479380760 0.002839820 0.438170280 0.603103680 0.435243970 0.451067890 0.804213500 0.287850090 0.511660120 0.760007240 0.522830980 0.575596080 0.895721970 0.822369760 0.940220030 0.254616260 0.819404380 0.804846040 0.556335410 0.403529310 0.280888160 0.117647830 0.317629250 0.232580240 0.946676100 0.654345090 0.533534310 0.044682230 0.373303340 0.581782030 0.693199420 0.166994110 0.431518990 0.288402690 0.474467800 0.305557040 0.336881760 0.769026630 0.773416300 0.821862960 0.243303310 0.503163910 0.735260290 0.398604240 0.705696890 0.811472090 0.852755680 0.877941560 0.119052890 0.799323850 0.687001700 0.508582160 0.311731790 0.767469920 0.314100160 0.523885180 0.011170520 0.898373740 0.980981290 0.954258170 0.112557470 0.682511540 0.045306380 0.308810860 0.976945400 0.081783350 0.542051610 0.144193500 0.088241360 0.719859910 0.726359460 0.274924040 0.730876180 0.676155230 0.250004960 0.863195610 0.454852740 0.322577850 0.997719170 0.182373140 0.040837820 0.992889650 0.686009320 0.444024470 0.142605320 0.891612160 0.564014040 0.151449190 0.525667680 0.389936500 0.435367550 0.107912840 0.546903780 0.539064900 0.103836510 0.428773200 0.399048800 0.692089990 0.619377980 0.605093460 0.692164450 0.540927100 0.877422350 0.026519760 0.438727570 0.768969960 0.128473340 0.460386410 0.946860160 0.331513120 0.636074740 0.075477610 0.621884780 0.885923640 0.766344220 0.946157230 0.792205290 0.846629440 0.869012430 0.247550010 0.168225240 0.111572000 0.164747670 0.493008660 0.262910570 0.266593590 0.193074280 0.669206340 0.062889900 0.485054710 0.041568520 0.372454590 0.711128210 0.227005220 0.110275220 0.253934150 0.479320930 0.108195060 0.410823210 0.731970030 0.115926450 0.440707340 0.591392510 0.999572200 0.483858730 0.902119490 0.102788360 0.628198840 0.372955290 0.217601230 0.740604500 0.534136490 0.632668210 0.254421730 0.388365060 0.471986250 0.309005540 0.182872290 0.420705000 0.998504520 0.879222060 0.766177180 0.706878430 0.337861860 0.687749250 0.524713560 0.609620020 0.508681740 0.996687020 0.104486250 0.277463990 0.557988570 0.042691380 0.755921630 0.039741720 0.307644160 0.396176980 0.771320260 0.867363850 0.814812120 0.986338080 0.398630270 0.653633750 0.458180820 0.040929750 0.635526120 0.274155930 0.949868760 0.942171110 0.829310070 0.576548640 0.908413490 0.656041070 0.032173350 0.155347600 0.131737100 0.071717230 0.189859040 0.475172500 0.160599240 0.281434280 0.090290870 0.695962140 0.117036420 0.488530910 0.949375540 0.325880120 0.654527810 0.149043670 0.180265210 0.269260050 0.399282110 0.121003910 0.476090590 0.815656790 0.027405790 0.476510700 0.542774990 0.968986830 0.386409220 0.934984060 0.045800680 0.576487700 0.446124040 0.151422960 0.771841740 0.610447380 0.676327100 0.227465300 0.481698240 0.528391830 0.251940950 0.111930540 0.403240670 0.908754470 0.934028230 0.696695460 0.705402940 0.256108820 0.723611270 0.546034290 0.708615930 0.456007620 0.029008620 0.194402330 0.369782370 0.612441980 0.037010750 0.656280740 0.012798230 0.282687920 0.382641260 0.691811350 0.936740750 0.858955130 0.055453830 0.467319430 0.620928070 0.474014990 0.941128250 0.700033640 0.262470420 0.864822690 0.041903460 0.826422670 0.617823850 0.845795980 0.570136730 0.024153020 0.185239610 0.103206660 0.170274000 0.109716350 0.422011840 0.206250730 0.322907970 0.167491160 0.757207290 0.169791480 0.482979380 0.041004770 0.291011790 0.753489410 0.170808840 0.207637070 0.291306710 0.500407290 0.047963710 0.397950010 0.818195560 0.035279060 0.373762790 0.570268560 0.914369440 0.473108790 0.964622470 0.149726250 0.588745700 0.460607940 0.161720750 0.831043910 0.523665200 0.736780520 0.229238290 0.393007640 0.532642270 0.358387940 0.109168030 0.491233610 0.965792770 0.953024410 0.684371460 0.638365930 0.338898920 0.773102560 0.473220590 0.648274010 0.324816430 0.572038150 0.948109020 0.692059360 0.109342090 0.257379030 0.356801000 0.790173300 0.965694440 0.908504820 0.964175950 0.444356250 0.705506560 0.527279780 0.977601700 0.624634490 0.337201110 0.863777000 0.957975950 0.836002830 0.682243090 0.867632320 0.626463630 0.937082400 0.547364700 0.160981570 0.000595690 0.560923180 0.057750420 0.905323050 0.778172750 0.504607120 0.098298650 0.770338930 0.444557020 0.493685630 0.081617800 0.066853170 0.353466630 0.014264520 0.113851110 0.967070130 0.316132370 0.530961280 0.256752430 0.219142080 0.685573870 0.415445950 0.189827400 0.576740670 0.606141600 0.014379720 0.844989880 0.457858570 0.969984630 0.705943270 0.608434930 0.516798000 0.151833080 0.783635660 0.360242510 0.156690140 0.600729810 0.473232350 0.549876290 0.295777490 0.576715440 0.475271120 0.485261330 0.478478140 0.518796350 0.838313560 0.644156960 0.863589970 0.269372890 0.774908930 0.986368360 0.054884190 0.824939570 0.150332980 0.284035650 0.849949960 0.364558310 0.276769620 0.042692920 0.168490930 0.239583790 0.856591000 0.310733320 0.994485920 0.793561510 0.584989440 0.291617010 0.038866830 0.159716220 0.378214400 0.957860260 0.074328840 0.048212240 0.346436970 0.590378120 0.337391310 0.175711570 0.758129440 0.352531380 0.174228760 0.534437440 0.702252180 0.059422000 0.792884680 0.377961260 0.988723940 0.610261460 0.567351540 0.554128760 0.225652120 0.848588750 0.362536010 0.170968810 0.495137900 0.469975310 0.461569310 0.235315450 0.509670290 0.395192190 0.471515440 0.578775830 0.490273640 0.825424030 0.619881920 0.914778200 0.358791680 0.789260320 0.192936550 0.931742480 0.881884890 0.191256590 0.362752940 0.925520450 0.387392390 0.207552810 0.010846590 0.171717660 0.140643230 0.830745640 0.388807680 0.060440500 0.836308890 0.503304000 0.241382730 0.607541530 0.767978880 0.095426260 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.060204696 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 1.000000000 Length of vectors 0.060204696 0.060204696 0.060204696 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 4830. Now, NBANDS = 4832. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 4832 number of dos NEDOS = 301 number of ions NIONS = 378 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 592704 max r-space proj IRMAX = 1475 max aug-charges IRDMAX= 4523 dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 support grid NGXF= 168 NGYF= 168 NGZF= 168 ions per type = 69 102 45 162 NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.41 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.81, 16.81, 16.81 a.u. SYSTEM = Optical Spectra, GW, quasiparticle shift POSCAR = Optical Spectra, GW, quasiparticle shif Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.09 27.09 27.09*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-07 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.630E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 12.01 1.00 Ionic Valenz ZVAL = 4.00 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1230.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.52E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.12 81.81 Fermi-wavevector in a.u.,A,eV,Ry = 1.056023 1.995595 15.173021 1.115186 Thomas-Fermi vector in A = 2.191244 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 4217 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4582.57 direct lattice vectors reciprocal lattice vectors 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 length of vectors 16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.05281486 0.97431437 0.00076881 0.23513299 0.04601484 0.42114508 0.13242222 0.24460188 0.16449014 0.23996515 0.36335570 0.24383498 0.06749895 0.07584135 0.49557227 0.21354952 0.02422405 0.90901950 0.02382869 0.16310431 0.66086586 0.17641379 0.15938233 0.77850679 0.12069819 0.35044741 0.00302826 0.27837548 0.47178667 0.38327343 0.08121795 0.62809875 0.16110473 0.24279206 0.65647012 0.27362333 0.11775410 0.39777938 0.44965287 0.18478632 0.34215179 0.83489090 0.07640895 0.64378686 0.67909044 0.26604239 0.64850096 0.70902622 0.10926628 0.74510816 0.00760851 0.29485588 0.81047262 0.39991429 0.10652705 0.88682256 0.14560645 0.24538844 0.93571550 0.27699853 0.07125917 0.71155043 0.49801993 0.25433437 0.73615490 0.87333802 0.99094464 0.96348606 0.61751358 0.26788989 0.89831872 0.77613025 0.37039370 0.02622240 0.01624560 0.65377960 0.10557204 0.40036102 0.46282610 0.17171388 0.97405529 0.61554884 0.29751177 0.21981413 0.38860037 0.03255392 0.53041822 0.62232533 0.09650352 0.85426381 0.49372287 0.19691710 0.55364196 0.58761756 0.24982349 0.71094485 0.39359112 0.32326979 0.91097751 0.57317694 0.45074923 0.34224925 0.39483698 0.46660448 0.02375499 0.56982147 0.55984106 0.18794528 0.43622600 0.52506983 0.47898554 0.48964330 0.39977601 0.75750611 0.54774708 0.60094390 0.74354775 0.54008872 0.78930489 0.03937341 0.63509330 0.76702930 0.37841251 0.49711630 0.88062351 0.28255412 0.42581344 0.76686296 0.54159518 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11.78109894 13.49456894 1.35443172 16.31241707 11.48845001 1.93497182 15.36096471 16.15303116 8.67732162 5.03522599 15.21244257 11.22697988 5.62306784 16.47220743 10.74217749 3.34224443 15.00780056 7.31497457 7.01017592 10.93935813 8.28265772 6.02096355 13.21541297 5.09579668 9.54275893 14.49599248 8.87421008 13.19687488 14.43992426 9.19536875 8.97173437 15.51858846 11.31194218 13.76050467 0.22319305 9.72403017 12.16961465 14.43570433 10.67674290 11.31514609 13.13721957 6.85396502 14.32442929 12.06962461 10.80796057 1.78789027 15.03297817 13.84890508 5.06174103 13.09941886 13.05514076 0.85300107 15.71010043 16.41613340 4.43354585 0.50045963 14.34201263 3.39008904 14.66820513 14.70203023 2.53962731 14.03837901 12.93115292 7.42566809 11.38580154 13.08358654 7.71126176 12.86211678 11.32930977 9.22966358 15.60829907 13.93787140 13.75653505 12.89392742 13.88188557 9.76550933 14.42432481 16.18645580 14.47856809 13.65377911 14.98138053 12.12713175 11.58136170 11.36627815 15.80164910 3.07143450 2.54366121 2.10897618 2.82590797 7.41608412 3.59743333 0.53903519 1.56828863 6.45844238 4.49549534 2.50487985 11.96002004 16.29208925 0.99794209 16.40283991 4.85953687 9.30352344 5.17872045 1.91975938 7.66979523 0.16069079 3.85802447 12.03553757 6.04489507 5.22436772 11.58993777 3.28350533 2.62461088 4.87854785 7.58173649 1.80343590 6.87001526 13.25654182 1.15071605 7.06947927 9.08311837 2.94051830 9.83470194 11.11947896 15.74051467 7.39738592 15.19200347 1.58902738 10.28356111 7.27236693 0.27774843 13.04639393 7.11935212 0.29779886 11.07421887 9.72804830 2.63484729 12.76629834 9.04700690 11.24021007 3.56302007 6.92434956 8.79150640 5.08669008 2.48680103 9.51594607 3.04610292 13.30714601 6.56285284 2.37860266 9.07022934 7.09233097 16.11618902 15.58996263 8.48452154 8.38110851 4.40449679 11.67336931 11.61845166 5.33788411 8.70704555 7.57348530 7.46043764 6.86332060 10.24152004 10.45095619 8.68056954 8.33406767 13.14483143 12.32191274 8.83052711 10.74605676 7.66425729 16.30080535 2.46601578 5.58389781 9.31835633 0.20553330 10.01547106 14.32530081 5.34371339 11.53076249 1.03838860 5.05296481 5.91856489 12.42419446 15.19572361 12.60588942 2.43784821 16.08660478 14.74051560 2.68960564 5.03166564 15.20538498 5.92909480 4.42148981 0.43375802 3.52137431 3.18340300 14.48140790 0.21248110 6.94939960 13.36295229 5.63599408 0.40986886 11.20909257 7.78803368 16.26407250 13.75559575 9.45787851 3.93936546 11.09978050 5.08905136 14.98928307 16.31171579 14.17339788 10.35275355 14.20358688 10.49025213 0.02424047 5.08839211 5.81031952 3.07153050 15.13057786 0.04734232 10.28355779 10.20473686 3.63263275 4.34438819 7.65200293 16.52564229 8.19104876 5.51513989 4.43705920 14.62494721 7.99428138 7.96251442 0.04716941 7.27800835 10.01755212 7.22940234 7.49223765 13.35798624 4.78118999 8.49867459 12.62372026 8.68422258 9.56065089 14.87794192 13.65956171 15.61705470 4.22917608 13.61030675 13.36849272 9.24073116 6.70262184 4.66555234 1.95413046 5.27582184 3.86315779 15.72429002 10.86867194 8.86200489 0.74217184 6.20056848 9.66339952 11.51404237 2.77377217 7.16753042 4.79036868 7.88091016 5.07530243 5.59560603 12.77353232 12.84644474 13.65114377 4.04126798 8.35755255 12.21267342 6.62081643 11.72162534 13.47855141 14.16427184 14.58260931 1.97746850 13.27676915 11.41109824 8.44754968 5.17786503 12.74767537 5.21720366 8.70173284 0.18554234 14.92198782 16.29409923 15.85022820 1.86957958 11.33651668 0.75253897 5.12934838 16.22706309 1.35842144 9.00347724 2.39505404 1.46568899 11.95687311 12.06483063 4.56648830 12.13985335 11.23093837 4.15258239 14.33767908 7.55510401 5.35801809 16.57211541 3.02921786 0.67831619 16.49189709 11.39461481 7.37524645 2.36867437 14.80967798 9.36827320 2.51557105 8.73134016 6.47684526 7.23145501 1.79243227 9.08407179 8.95386799 1.72472443 7.12192285 6.62820057 11.49561473 10.28786825 10.05060237 11.49685151 8.98479913 14.57398523 0.44049321 7.28726494 12.77259104 2.13394218 7.64701827 15.72734726 5.50643292 10.56520143 1.25368310 10.32950620 14.71519166 12.72897749 15.71567159 13.15852987 14.06251500 14.43429646 4.11180567 2.79422124 1.85321092 2.73645880 8.18887384 4.36694457 4.42811953 3.20696379 11.11551731 1.04460124 8.05675873 0.69045312 6.18647074 11.81183957 3.77055670 1.83167140 4.21784623 7.96152065 1.79711995 6.82377352 12.15802220 1.92553833 7.32014892 9.82302959 16.60289424 8.03689351 14.98420473 1.70731466 10.43438273 6.19478737 3.61435643 12.30144075 8.87200710 10.50861897 4.22594494 6.45074365 7.83969161 5.13258202 3.03750874 6.98791005 16.58516008 14.60387842 12.72620296 11.74125072 5.61188549 11.42351504 8.71549223 10.12578853 8.44920370 16.55497140 1.73551661 4.60867687 9.26819015 0.70910382 12.55585827 0.66010997 5.10996950 6.58049964 12.81162952 14.40691355 13.53402931 16.38307551 6.62124878 10.85685659 7.61038342 0.67984315 10.55608885 4.55373000 15.77732010 15.64946214 13.77484026 9.57647291 15.08874807 10.89684217 0.53439934 2.58032364 2.18815323 1.19122319 3.15355865 7.89261522 2.66755338 4.67462339 1.49973135 11.55993115 1.94397494 8.11449842 15.76912772 5.41286879 10.87170692 2.47561536 2.99420514 4.47240943 6.63207585 2.00987495 7.90786470 13.54805928 0.45521017 7.91484273 9.01549258 16.09487125 6.41825714 15.53008524 0.76074929 9.57546070 7.41012030 2.51513537 12.82029130 10.13953098 11.23379313 3.77819863 8.00100777 8.77658830 4.18473918 1.85916627 6.69782753 15.09441175 15.51420890 11.57211159 11.71674283 4.25396750 12.01918319 9.06962956 11.77011060 7.57428657 0.48183318 3.22902270 6.14208517 10.17266129 0.61474856 10.90082309 0.21257860 4.69544635 6.35567133 11.49098652 15.55926386 14.26724471 0.92108812 7.76217573 10.31361524 7.87338898 15.63214023 11.62755876 4.35963368 14.36470488 0.69601647 13.72688055 10.26205415 14.04867123 9.46997109 0.40118166 3.07682992 1.71426262 2.82825114 1.82238857 7.00961666 3.42582463 5.36350138 2.78202817 12.57721309 2.82023648 8.02228750 0.68108923 4.83370583 12.51545910 2.83713483 3.44885173 4.83860445 8.31176509 0.79667722 6.60994967 13.59022825 0.58598519 6.20819994 9.47216078 15.18767640 7.85833700 16.02237923 2.48695301 9.77906608 7.65069788 2.68618166 13.80363935 8.69807897 12.23792444 3.80764800 6.52785690 8.84718810 5.95282368 1.81328098 8.15939026 16.04181791 15.82973545 11.36740995 10.60325810 5.62911106 12.84123352 7.86019400 10.76783131 5.39520090 9.50155367 15.74809082 11.49510597 1.81617211 4.27506569 5.92646461 13.12477851 16.04018465 15.09026506 16.01496253 7.38075731 11.71846396 8.75811715 16.23796424 10.37517888 5.60091044 14.34733597 15.91198053 13.88600701 11.33205772 14.41137284 10.40556089 15.56493866 9.09172767 2.67390388 0.00989441 9.31693402 0.95923448 15.03741586 12.92544938 8.38152426 1.63274058 12.79532963 7.38409210 8.20011831 1.35567166 1.11043115 5.87108072 0.23693368 1.89106694 16.06303486 5.25095867 8.81926686 4.26465786 3.63994995 11.38738198 6.90055723 3.15303311 9.57966253 10.06801198 0.23884715 14.03528191 7.60503085 16.11144470 11.72571771 10.10610419 8.58401478 2.52194746 13.01618831 5.98362809 2.60262323 9.97812214 7.86038933 9.13344518 4.91286411 9.57924346 7.89425330 8.06019069 7.94752191 8.61720737 13.92438823 10.69944711 14.34422940 4.47428370 12.87123733 16.38357846 0.91162640 13.70224626 2.49703080 4.71783215 14.11766884 6.05531353 4.59714339 0.70912940 2.79863435 3.97948675 14.22797651 5.16128045 16.51841113 13.18105668 9.71667460 4.84375854 0.64557805 2.65288641 6.28214118 15.91005892 1.23460203 0.80080531 5.75431807 9.80618057 5.60406966 2.91856918 12.59253000 5.85554622 2.89393970 8.87700588 11.66440871 0.98699942 13.16981453 6.27793653 16.42270464 10.13644285 9.42370908 9.20407870 3.74808171 14.09505914 6.02172313 2.83979193 8.22424052 7.80628990 7.66666624 3.90858962 8.46562352 6.56414228 7.83187146 9.61346654 8.14344516 13.71029314 10.29623869 15.19446590 5.95952980 13.10961392 3.20467610 15.47624259 14.64810802 3.17677196 6.02532633 15.37289467 6.43458760 3.44745217 0.18016186 2.85223033 2.33608405 13.79868508 6.45809556 1.00391670 13.89109066 8.35987944 4.00936715 10.09126481 12.75612920 1.58503018 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 83119 maximum and minimum number of plane-waves per node : 83119 83119 maximum number of plane-waves: 83119 maximum index in each direction: IXMAX= 27 IYMAX= 27 IZMAX= 27 IXMIN= -27 IYMIN= -27 IZMIN= -27 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 112 to avoid them WARNING: aliasing errors must be expected set NGY to 112 to avoid them WARNING: aliasing errors must be expected set NGZ to 112 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1874548. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 35162. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1161. kBytes wavefun : 1655636. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 55 NGY = 55 NGZ = 55 (NGX =168 NGY =168 NGZ =168) gives a total of 166375 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1230.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1397 Maximum index for augmentation-charges 1075 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 9664 total energy-change (2. order) : 0.5394688E+04 (-0.2947853E+05) number of electron 1230.0000000 magnetization augmentation part 1230.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -29762.27212167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3192.47196379 PAW double counting = 46657.79334798 -45654.38277240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4534.32143863 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5394.68847697 eV energy without entropy = 5394.68847697 energy(sigma->0) = 5394.68847697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.7618261E+04 (-0.7139250E+04) number of electron 1230.0000000 magnetization augmentation part 1230.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -29762.27212167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3192.47196379 PAW double counting = 46657.79334798 -45654.38277240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12152.58226737 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2223.57235178 eV energy without entropy = -2223.57235178 energy(sigma->0) = -2223.57235178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.3137151E+03 (-0.3093712E+03) number of electron 1230.0000000 magnetization augmentation part 1230.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -29762.27212167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3192.47196379 PAW double counting = 46657.79334798 -45654.38277240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12466.29741568 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2537.28750008 eV energy without entropy = -2537.28750008 energy(sigma->0) = -2537.28750008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.1725702E+01 (-0.1725354E+01) number of electron 1230.0000000 magnetization augmentation part 1230.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -29762.27212167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3192.47196379 PAW double counting = 46657.79334798 -45654.38277240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12468.02311788 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2539.01320228 eV energy without entropy = -2539.01320228 energy(sigma->0) = -2539.01320228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.1004861E-01 (-0.1004838E-01) number of electron 1230.0000983 magnetization augmentation part 79.2656430 magnetization Broyden mixing: rms(total) = 0.11145E+02 rms(broyden)= 0.11140E+02 rms(prec ) = 0.12256E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -29762.27212167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3192.47196379 PAW double counting = 46657.79334798 -45654.38277240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12468.03316649 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2539.02325089 eV energy without entropy = -2539.02325089 energy(sigma->0) = -2539.02325089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) : 0.2605725E+03 (-0.4491384E+01) number of electron 1230.0000829 magnetization augmentation part 63.1504728 magnetization Broyden mixing: rms(total) = 0.50890E+01 rms(broyden)= 0.50870E+01 rms(prec ) = 0.52929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 1.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -32245.91161974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3359.35852550 PAW double counting = 80007.43951732 -79042.55864463 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9852.17804631 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2278.45076996 eV energy without entropy = -2278.45076996 energy(sigma->0) = -2278.45076996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) : 0.1166885E+02 (-0.2615990E+01) number of electron 1230.0000823 magnetization augmentation part 62.0962534 magnetization Broyden mixing: rms(total) = 0.23896E+01 rms(broyden)= 0.23892E+01 rms(prec ) = 0.25148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 1.1538 1.5471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -32680.31132694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3394.82813285 PAW double counting = 113057.84647860 -112095.22104826 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9439.32365038 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2266.78191624 eV energy without entropy = -2266.78191624 energy(sigma->0) = -2266.78191624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) : 0.3583255E+01 (-0.2725410E+00) number of electron 1230.0000824 magnetization augmentation part 62.3513255 magnetization Broyden mixing: rms(total) = 0.76824E+00 rms(broyden)= 0.76816E+00 rms(prec ) = 0.82842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.3170 1.0959 1.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -32950.44591027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3418.23513421 PAW double counting = 133911.56399865 -132948.40429397 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9189.54708797 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.19866146 eV energy without entropy = -2263.19866146 energy(sigma->0) = -2263.19866146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) : 0.2377549E+00 (-0.4301754E-01) number of electron 1230.0000820 magnetization augmentation part 62.1149511 magnetization Broyden mixing: rms(total) = 0.17214E+00 rms(broyden)= 0.17206E+00 rms(prec ) = 0.19363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 2.3180 1.0398 1.0398 1.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33151.97436098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3433.99003226 PAW double counting = 143392.23794778 -142429.55927410 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9003.05474944 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2262.96090659 eV energy without entropy = -2262.96090659 energy(sigma->0) = -2262.96090659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.8204470E-01 (-0.4461648E-02) number of electron 1230.0000821 magnetization augmentation part 62.1528187 magnetization Broyden mixing: rms(total) = 0.83691E-01 rms(broyden)= 0.83677E-01 rms(prec ) = 0.97110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6255 2.6342 2.3385 1.0407 1.0407 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33175.34095323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3435.14811821 PAW double counting = 143000.72180735 -142037.69090144 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8981.28052008 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.04295130 eV energy without entropy = -2263.04295130 energy(sigma->0) = -2263.04295130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.2175699E-01 (-0.1006734E-02) number of electron 1230.0000821 magnetization augmentation part 62.1473790 magnetization Broyden mixing: rms(total) = 0.21081E-01 rms(broyden)= 0.21069E-01 rms(prec ) = 0.29219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 2.6880 2.3823 0.9986 0.9986 1.2319 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33198.29515850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.39539388 PAW double counting = 142710.76337651 -141747.51114105 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8959.81667703 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06470829 eV energy without entropy = -2263.06470829 energy(sigma->0) = -2263.06470829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.4167139E-03 (-0.4936904E-03) number of electron 1230.0000821 magnetization augmentation part 62.1433332 magnetization Broyden mixing: rms(total) = 0.17562E-01 rms(broyden)= 0.17558E-01 rms(prec ) = 0.22263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 2.7106 2.3857 1.3559 1.1106 1.0098 1.0098 0.5458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33201.52885225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.57265546 PAW double counting = 142695.10871185 -141731.83725620 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8956.77988176 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06512501 eV energy without entropy = -2263.06512501 energy(sigma->0) = -2263.06512501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) : 0.4893510E-03 (-0.2247542E-04) number of electron 1230.0000821 magnetization augmentation part 62.1421077 magnetization Broyden mixing: rms(total) = 0.10020E-01 rms(broyden)= 0.10019E-01 rms(prec ) = 0.13952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 3.0020 2.5218 2.1441 1.1588 1.0261 1.0261 0.9689 0.9689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33203.14026484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.66065743 PAW double counting = 142725.31451504 -141762.03243907 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8955.26660212 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06463566 eV energy without entropy = -2263.06463566 energy(sigma->0) = -2263.06463566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) : 0.9460565E-03 (-0.1134036E-04) number of electron 1230.0000821 magnetization augmentation part 62.1404962 magnetization Broyden mixing: rms(total) = 0.30086E-02 rms(broyden)= 0.30046E-02 rms(prec ) = 0.47677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6356 3.4609 2.5703 2.2975 1.4764 1.0123 1.0123 1.0065 0.9422 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.42500381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.76816218 PAW double counting = 142755.63607623 -141792.34293600 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8953.09948609 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06368960 eV energy without entropy = -2263.06368960 energy(sigma->0) = -2263.06368960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) : 0.1390844E-03 (-0.1943168E-04) number of electron 1230.0000821 magnetization augmentation part 62.1407486 magnetization Broyden mixing: rms(total) = 0.24064E-02 rms(broyden)= 0.24045E-02 rms(prec ) = 0.29670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 3.8001 2.6744 2.3127 1.8882 1.1538 1.0462 1.0462 0.9795 0.9795 0.7885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.81978009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.77302847 PAW double counting = 142762.92840460 -141799.63430300 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.71039839 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06355051 eV energy without entropy = -2263.06355051 energy(sigma->0) = -2263.06355051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) : 0.1560421E-04 (-0.6274019E-05) number of electron 1230.0000821 magnetization augmentation part 62.1406881 magnetization Broyden mixing: rms(total) = 0.10962E-02 rms(broyden)= 0.10952E-02 rms(prec ) = 0.13684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 4.1165 2.7563 2.3900 1.9738 1.2676 0.9336 0.9336 1.0474 1.0474 0.9944 0.8279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.78638964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.76017930 PAW double counting = 142758.23952594 -141794.94657747 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.72977094 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06353491 eV energy without entropy = -2263.06353491 energy(sigma->0) = -2263.06353491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) : 0.3220368E-05 (-0.7919274E-06) number of electron 1230.0000821 magnetization augmentation part 62.1408245 magnetization Broyden mixing: rms(total) = 0.60634E-03 rms(broyden)= 0.60608E-03 rms(prec ) = 0.75963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 4.5350 2.9500 2.3877 2.1964 1.2722 1.1482 1.1482 1.0565 1.0565 0.9591 0.9591 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.73524666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75542177 PAW double counting = 142758.85845711 -141795.56523039 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.77643142 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06353169 eV energy without entropy = -2263.06353169 energy(sigma->0) = -2263.06353169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) : 0.1549604E-05 (-0.1168952E-06) number of electron 1230.0000821 magnetization augmentation part 62.1408440 magnetization Broyden mixing: rms(total) = 0.35096E-03 rms(broyden)= 0.35085E-03 rms(prec ) = 0.42282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7483 4.7392 3.0997 2.5215 2.3463 1.7639 1.3720 0.9604 0.9604 1.1140 1.0134 1.0134 1.0103 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.67615298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75105225 PAW double counting = 142757.74742595 -141794.45453601 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.83081725 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06353014 eV energy without entropy = -2263.06353014 energy(sigma->0) = -2263.06353014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) : 0.8506904E-06 (-0.5352933E-07) number of electron 1230.0000821 magnetization augmentation part 62.1408670 magnetization Broyden mixing: rms(total) = 0.15874E-03 rms(broyden)= 0.15867E-03 rms(prec ) = 0.19002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7479 4.8600 3.2649 2.6618 2.4115 1.9600 1.4665 1.0014 1.0014 0.9898 0.9898 1.0525 1.0525 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.64535576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75026107 PAW double counting = 142757.61088795 -141794.31813194 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.86068850 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06352929 eV energy without entropy = -2263.06352929 energy(sigma->0) = -2263.06352929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) : 0.5762558E-07 (-0.2294134E-07) number of electron 1230.0000821 magnetization augmentation part 62.1408691 magnetization Broyden mixing: rms(total) = 0.83835E-04 rms(broyden)= 0.83797E-04 rms(prec ) = 0.10001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 4.9555 3.5166 2.7660 2.4364 2.0380 1.5597 1.0520 1.0520 1.0539 1.0539 0.9492 0.9492 0.9088 0.8921 0.7258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.63820309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75029548 PAW double counting = 142757.69004311 -141794.39740297 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.86775966 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06352923 eV energy without entropy = -2263.06352923 energy(sigma->0) = -2263.06352923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.3426976E-07 (-0.1352462E-08) number of electron 1230.0000821 magnetization augmentation part 62.1408668 magnetization Broyden mixing: rms(total) = 0.40911E-04 rms(broyden)= 0.40898E-04 rms(prec ) = 0.50478E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7560 5.0060 3.6333 2.8378 2.4168 2.3192 1.7707 1.1975 1.1975 0.9761 0.9761 1.0254 1.0254 0.9731 0.9731 0.8358 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.63609483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75039231 PAW double counting = 142757.74941478 -141794.45684826 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.86989116 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06352927 eV energy without entropy = -2263.06352927 energy(sigma->0) = -2263.06352927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.6207847E-07 (-0.7246999E-09) number of electron 1230.0000821 magnetization augmentation part 62.1408658 magnetization Broyden mixing: rms(total) = 0.19609E-04 rms(broyden)= 0.19602E-04 rms(prec ) = 0.24747E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7850 5.1253 3.9055 3.0074 2.5248 2.4161 1.9329 1.6319 1.0559 1.0559 1.0695 1.0695 0.9649 0.9649 0.9612 0.9612 0.8494 0.8494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.63836382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75063952 PAW double counting = 142757.91818210 -141794.62561831 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.86786672 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06352933 eV energy without entropy = -2263.06352933 energy(sigma->0) = -2263.06352933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) : 0.4860340E-08 (-0.2194145E-09) number of electron 1230.0000821 magnetization augmentation part 62.1408658 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1143.88293243 Ewald energy TEWEN = -25493.12948587 -Hartree energ DENC = -33205.63886858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3436.75069527 PAW double counting = 142757.93169595 -141794.63910037 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8952.86744949 atomic energy EATOM = 59844.64605133 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2263.06352932 eV energy without entropy = -2263.06352932 energy(sigma->0) = -2263.06352932 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -88.6864 2 -89.2338 3 -88.3247 4 -88.1627 5 -89.0032 6 -89.5766 7 -89.0896 8 -88.9006 9 -88.2824 10 -88.8688 11 -88.9944 12 -88.2492 13 -88.0567 14 -88.4962 15 -87.8373 16 -88.5460 17 -89.9608 18 -88.7465 19 -89.7898 20 -89.4607 21 -87.1367 22 -88.9721 23 -87.6004 24 -89.3124 25 -89.2533 26 -88.2442 27 -88.6047 28 -88.5522 29 -88.6678 30 -88.9775 31 -88.3525 32 -89.0294 33 -88.8116 34 -88.5189 35 -87.9194 36 -88.3282 37 -88.7592 38 -88.5740 39 -88.8656 40 -88.4974 41 -88.2755 42 -88.5208 43 -89.2788 44 -89.3770 45 -89.6752 46 -89.1825 47 -88.2642 48 -89.2802 49 -88.5731 50 -88.8736 51 -89.2647 52 -89.3251 53 -89.0050 54 -87.8128 55 -89.0457 56 -88.6420 57 -89.2293 58 -88.3636 59 -88.7787 60 -88.8586 61 -89.3179 62 -89.1110 63 -89.1816 64 -89.2485 65 -89.6557 66 -89.5415 67 -89.2679 68 -89.6503 69 -89.4630 70 -75.1090 71 -74.8956 72 -74.7152 73 -74.5926 74 -75.0422 75 -74.8015 76 -75.2045 77 -75.1890 78 -74.8965 79 -75.0919 80 -75.2410 81 -74.8655 82 -75.0449 83 -74.6564 84 -74.7708 85 -74.9257 86 -75.2062 87 -74.7187 88 -75.2631 89 -75.0859 90 -75.3964 91 -75.2226 92 -74.9160 93 -75.4822 94 -75.0645 95 -75.2366 96 -75.3013 97 -75.0769 98 -75.2352 99 -75.4181 100 -75.6964 101 -75.2507 102 -74.7748 103 -75.0157 104 -74.8233 105 -75.1417 106 -75.2594 107 -74.9292 108 -75.2618 109 -74.9845 110 -75.3676 111 -75.1139 112 -74.8890 113 -75.1232 114 -74.8258 115 -74.9108 116 -75.0280 117 -75.1777 118 -75.0615 119 -75.3279 120 -75.1027 121 -74.9411 122 -74.9889 123 -75.0722 124 -75.6110 125 -74.6420 126 -75.3980 127 -75.5448 128 -74.9116 129 -75.3800 130 -75.1675 131 -75.2059 132 -75.3857 133 -75.0968 134 -74.8840 135 -75.3405 136 -74.8288 137 -74.9189 138 -75.1122 139 -75.2915 140 -75.1802 141 -75.0865 142 -75.1106 143 -75.2678 144 -75.6135 145 -75.4848 146 -74.9593 147 -75.1033 148 -75.1334 149 -74.9942 150 -74.5582 151 -75.1204 152 -75.0747 153 -74.8406 154 -75.3280 155 -74.7342 156 -75.0255 157 -74.7608 158 -75.1421 159 -75.2407 160 -75.1494 161 -75.0273 162 -75.2536 163 -75.2362 164 -75.1581 165 -74.8460 166 -75.0154 167 -75.3087 168 -75.2190 169 -75.5758 170 -75.5205 171 -75.2004 172 -52.1644 173 -52.2502 174 -52.6035 175 -52.7450 176 -52.9351 177 -52.6730 178 -52.4348 179 -52.5612 180 -52.4192 181 -52.0251 182 -52.3474 183 -52.1120 184 -52.4561 185 -52.4864 186 -52.0128 187 -52.4211 188 -51.8411 189 -52.1858 190 -52.4590 191 -52.4499 192 -52.7790 193 -52.6557 194 -52.6789 195 -52.4594 196 -52.1678 197 -52.4724 198 -58.6187 199 -52.7452 200 -52.3050 201 -56.0662 202 -52.5453 203 -52.6204 204 -52.4774 205 -52.2787 206 -57.4021 207 -52.5903 208 -52.9306 209 -52.6179 210 -52.2789 211 -52.6573 212 -52.3652 213 -52.7836 214 -52.2341 215 -52.1727 216 -52.6061 217 -34.6601 218 -34.6224 219 -34.8685 220 -35.1347 221 -35.2723 222 -34.9273 223 -34.9508 224 -35.3131 225 -35.2220 226 -35.1130 227 -35.0210 228 -34.9400 229 -38.9825 230 -39.3349 231 -39.1602 232 -38.9672 233 -39.3852 234 -39.3672 235 -39.3535 236 -39.0009 237 -39.1168 238 -39.5457 239 -38.6983 240 -39.3799 241 -35.1098 242 -35.1760 243 -34.9362 244 -35.0809 245 -34.5860 246 -34.8849 247 -34.9090 248 -38.4697 249 -34.6521 250 -35.2878 251 -34.9929 252 -34.9344 253 -34.9374 254 -34.9730 255 -35.0021 256 -35.1482 257 -39.1871 258 -35.4110 259 -35.1548 260 -35.2452 261 -35.7940 262 -35.9428 263 -36.1704 264 -36.6422 265 -36.2890 266 -36.3159 267 -35.9079 268 -36.1742 269 -36.0102 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.033 26.558 0.006 0.004 0.014 0.012 0.008 0.026 26.558 37.064 0.009 0.006 0.019 0.017 0.011 0.036 0.006 0.009 4.260 -0.000 0.000 7.943 -0.000 0.001 0.004 0.006 -0.000 4.265 -0.001 -0.000 7.952 -0.003 0.014 0.019 0.000 -0.001 4.262 0.001 -0.003 7.948 0.012 0.017 7.943 -0.000 0.001 14.821 -0.000 0.001 0.008 0.011 -0.000 7.952 -0.003 -0.000 14.838 -0.005 0.026 0.036 0.001 -0.003 7.948 0.001 -0.005 14.830 total augmentation occupancy for first ion, spin component: 1 9.684 -4.704 0.171 0.320 1.693 -0.077 -0.142 -0.708 -4.704 2.442 -0.175 -0.259 -1.274 0.067 0.104 0.486 0.171 -0.175 3.898 -0.136 -0.035 -0.981 0.065 0.018 0.320 -0.259 -0.136 5.215 -0.295 0.064 -1.710 0.153 1.693 -1.274 -0.035 -0.295 4.954 0.016 0.152 -1.519 -0.077 0.067 -0.981 0.064 0.016 0.257 -0.027 -0.009 -0.142 0.104 0.065 -1.710 0.152 -0.027 0.578 -0.066 -0.708 0.486 0.018 0.153 -1.519 -0.009 -0.066 0.482 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1143.88293 1143.88293 1143.88293 Ewald -9781.37444-10143.60528 -5568.83724 -661.00617 815.73414 601.12172 Hartree 10285.48114 9997.69544 12922.46179 -658.60742 489.10238 236.97098 E(xc) -5197.83124 -5198.49019 -5193.06830 0.28659 0.83521 0.88667 Local -16204.19187-15610.20188-22840.83329 1358.32025 -1267.77028 -816.44427 n-local -835.93875 -838.74464 -819.26012 2.01697 1.93393 8.70471 augment 352.55053 356.03947 340.90324 -1.21335 -1.97548 -2.83239 Kinetic 20140.85160 20206.93947 19869.23309 -38.10263 -61.24362 -61.89438 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -96.5700842 -86.4846797 -145.5179002 1.6942544 -23.3837311 -33.4869665 in kB -33.7632539 -30.2371508 -50.8766028 0.5923526 -8.1755220 -11.7078593 external PRESSURE = -38.2923359 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4582.57 direct lattice vectors reciprocal lattice vectors 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 length of vectors 16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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9.06963 11.77011 0.004401 0.005478 -0.008163 7.57429 0.48183 3.22902 -0.005405 0.000530 0.005115 6.14209 10.17266 0.61475 -0.003455 -0.000834 -0.007119 10.90082 0.21258 4.69545 0.003965 0.002386 0.000028 6.35567 11.49099 15.55926 -0.000870 0.004585 -0.012772 14.26724 0.92109 7.76218 0.005823 0.003964 -0.005948 10.31362 7.87339 15.63214 -0.001945 0.008580 -0.013613 11.62756 4.35963 14.36470 0.014774 -0.013468 -0.011700 0.69602 13.72688 10.26205 0.006064 0.005787 -0.001095 14.04867 9.46997 0.40118 -0.020448 -0.011482 -0.016765 3.07683 1.71426 2.82825 0.016656 0.012012 -0.011982 1.82239 7.00962 3.42582 0.026831 0.015560 -0.054088 5.36350 2.78203 12.57721 0.005297 -0.006860 -0.002098 2.82024 8.02229 0.68109 -0.008496 -0.007588 0.008316 4.83371 12.51546 2.83713 0.006621 0.019417 0.011925 3.44885 4.83860 8.31177 0.004525 0.015322 -0.006431 0.79668 6.60995 13.59023 -0.001778 -0.012300 -0.004515 0.58599 6.20820 9.47216 -0.005128 0.017200 -0.011437 15.18768 7.85834 16.02238 -0.002886 0.000472 0.006879 2.48695 9.77907 7.65070 -0.039487 -0.015968 -0.023382 2.68618 13.80364 8.69808 0.011939 -0.008034 -0.012174 12.23792 3.80765 6.52786 -0.001457 -0.002815 0.002404 8.84719 5.95282 1.81328 0.005654 0.012636 0.009430 8.15939 16.04182 15.82974 0.001630 -0.003196 0.001698 11.36741 10.60326 5.62911 0.005118 0.012529 0.038204 12.84123 7.86019 10.76783 -0.004676 -0.006972 -0.000323 5.39520 9.50155 15.74809 -0.006599 0.004998 -0.004786 11.49511 1.81617 4.27507 -0.003816 0.000620 0.003371 5.92646 13.12478 16.04018 -0.001536 -0.003334 0.003023 15.09027 16.01496 7.38076 0.001460 -0.008019 0.002060 11.71846 8.75812 16.23796 0.019513 -0.001729 -0.002181 10.37518 5.60091 14.34734 -0.023297 0.023291 -0.014870 15.91198 13.88601 11.33206 0.000628 0.001048 0.015584 14.41137 10.40556 15.56494 -0.009252 -0.001225 -0.015990 9.09173 2.67390 0.00989 -0.006417 -0.003362 0.000940 9.31693 0.95923 15.03742 -0.016429 -0.017496 0.029588 12.92545 8.38152 1.63274 0.005886 -0.002411 0.010259 12.79533 7.38409 8.20012 0.001780 0.000397 0.001165 1.35567 1.11043 5.87108 0.002082 -0.001534 0.005257 0.23693 1.89107 16.06303 -0.003407 -0.002733 0.015597 5.25096 8.81927 4.26466 -0.005800 -0.003927 -0.004292 3.63995 11.38738 6.90056 0.033232 -0.025647 0.008759 3.15303 9.57966 10.06801 -0.020182 -0.003447 0.021250 0.23885 14.03528 7.60503 -0.012606 0.001747 -0.002312 16.11144 11.72572 10.10610 -0.014351 -0.006886 -0.035456 8.58401 2.52195 13.01619 -0.007271 -0.013286 0.010789 5.98363 2.60262 9.97812 -0.001829 -0.002308 -0.009248 7.86039 9.13345 4.91286 0.014855 -0.006558 -0.007135 9.57924 7.89425 8.06019 0.003959 -0.001193 0.017667 7.94752 8.61721 13.92439 -0.027867 -0.008406 0.000154 10.69945 14.34423 4.47428 0.011998 0.029133 0.004555 12.87124 16.38358 0.91163 -0.011330 -0.023921 0.016700 13.70225 2.49703 4.71783 -0.008065 -0.012048 0.022210 14.11767 6.05531 4.59714 -0.003695 0.009571 -0.001130 0.70913 2.79863 3.97949 -0.021779 -0.006670 -0.028113 14.22798 5.16128 16.51841 0.006398 -0.001804 -0.002599 13.18106 9.71667 4.84376 -0.002485 0.013100 0.001775 0.64558 2.65289 6.28214 0.012981 -0.002873 -0.001838 15.91006 1.23460 0.80081 -0.000775 -0.002153 0.005987 5.75432 9.80618 5.60407 0.013381 0.002747 -0.010650 2.91857 12.59253 5.85555 0.001556 -0.024730 0.035966 2.89394 8.87701 11.66441 -0.003697 0.007768 -0.008487 0.98700 13.16981 6.27794 -0.014412 0.013184 0.001945 16.42270 10.13644 9.42371 0.005773 0.034194 -0.023505 9.20408 3.74808 14.09506 -0.004625 -0.002724 0.019438 6.02172 2.83979 8.22424 0.018423 -0.012710 -0.007616 7.80629 7.66667 3.90859 0.012243 0.027813 0.027216 8.46562 6.56414 7.83187 0.004613 0.006533 0.012328 9.61347 8.14345 13.71029 -0.023518 -0.010628 0.021890 10.29624 15.19447 5.95953 -0.009490 0.012033 0.027359 13.10961 3.20468 15.47624 -0.027338 -0.031159 0.015105 14.64811 3.17677 6.02533 -0.008326 -0.008763 0.014750 15.37289 6.43459 3.44745 0.013629 0.002605 -0.002698 0.18016 2.85223 2.33608 -0.013087 0.011996 -0.010740 13.79869 6.45810 1.00392 -0.009126 -0.008759 -0.005332 13.89109 8.35988 4.00937 -0.006462 0.005141 0.017286 10.09126 12.75613 1.58503 0.013461 -0.011463 -0.024757 ----------------------------------------------------------------------------------- total drift: -0.068599 -0.108803 -0.032038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2263.0635293235 eV energy without entropy= -2263.0635293235 energy(sigma->0) = -2263.06352932 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 8.6 % volume of typ 2: 3.6 % volume of typ 3: 1.9 % volume of typ 4: 0.5 % total charge # of ion s p d tot ------------------------------------------ 1 0.667 0.949 0.315 1.931 2 0.622 0.958 0.481 2.060 3 0.665 0.927 0.321 1.913 4 0.672 0.951 0.309 1.932 5 0.641 0.923 0.392 1.956 6 0.606 0.948 0.493 2.047 7 0.641 0.925 0.382 1.948 8 0.641 0.950 0.420 2.012 9 0.669 0.962 0.329 1.960 10 0.637 0.920 0.393 1.950 11 0.643 0.929 0.389 1.961 12 0.674 0.926 0.243 1.844 13 0.668 0.942 0.317 1.927 14 0.653 0.967 0.418 2.038 15 0.686 0.959 0.232 1.877 16 0.668 0.922 0.285 1.875 17 0.590 0.900 0.454 1.945 18 0.670 0.917 0.294 1.881 19 0.603 0.921 0.464 1.987 20 0.616 0.940 0.471 2.027 21 0.690 0.993 0.181 1.864 22 0.641 0.918 0.388 1.948 23 0.696 0.991 0.220 1.907 24 0.617 0.961 0.493 2.071 25 0.649 0.929 0.379 1.957 26 0.669 0.949 0.314 1.932 27 0.680 0.968 0.312 1.960 28 0.663 0.912 0.293 1.868 29 0.669 0.948 0.314 1.931 30 0.660 0.899 0.304 1.862 31 0.673 0.961 0.316 1.950 32 0.637 0.938 0.416 1.991 33 0.650 0.963 0.414 2.027 34 0.661 0.901 0.296 1.857 35 0.690 0.984 0.223 1.897 36 0.676 0.959 0.309 1.944 37 0.659 0.890 0.271 1.820 38 0.667 0.941 0.313 1.921 39 0.663 0.895 0.284 1.842 40 0.674 0.968 0.308 1.950 41 0.666 0.936 0.314 1.915 42 0.689 0.939 0.200 1.828 43 0.642 0.918 0.378 1.938 44 0.610 0.940 0.476 2.027 45 0.606 0.940 0.484 2.030 46 0.643 0.916 0.372 1.931 47 0.674 0.910 0.227 1.811 48 0.628 0.878 0.363 1.869 49 0.669 0.872 0.219 1.760 50 0.646 0.957 0.404 2.006 51 0.649 0.940 0.398 1.987 52 0.616 0.964 0.497 2.078 53 0.648 0.934 0.381 1.963 54 0.681 0.970 0.254 1.904 55 0.634 0.913 0.395 1.941 56 0.672 0.958 0.325 1.955 57 0.631 0.913 0.395 1.939 58 0.674 0.955 0.300 1.929 59 0.644 0.951 0.412 2.007 60 0.643 0.927 0.391 1.961 61 0.613 0.953 0.490 2.056 62 0.640 0.924 0.394 1.958 63 0.634 0.903 0.385 1.922 64 0.619 0.950 0.477 2.046 65 0.601 0.917 0.463 1.981 66 0.597 0.920 0.471 1.988 67 0.639 0.928 0.389 1.956 68 0.601 0.936 0.484 2.021 69 0.636 0.942 0.405 1.982 70 1.241 2.954 0.006 4.202 71 1.244 2.953 0.011 4.208 72 1.241 2.948 0.006 4.195 73 1.241 2.947 0.006 4.195 74 1.235 2.979 0.005 4.220 75 1.240 2.961 0.006 4.207 76 1.231 2.976 0.004 4.211 77 1.233 2.957 0.004 4.194 78 1.233 3.006 0.004 4.243 79 1.232 2.977 0.004 4.213 80 1.231 2.991 0.004 4.226 81 1.233 2.978 0.004 4.216 82 1.230 2.965 0.004 4.198 83 1.236 2.972 0.005 4.213 84 1.234 2.974 0.005 4.213 85 1.237 2.947 0.005 4.189 86 1.241 2.937 0.011 4.189 87 1.241 2.963 0.006 4.210 88 1.230 2.974 0.004 4.207 89 1.239 2.953 0.006 4.198 90 1.226 2.970 0.004 4.199 91 1.236 2.963 0.006 4.205 92 1.241 2.965 0.009 4.215 93 1.224 2.975 0.003 4.202 94 1.232 2.988 0.005 4.225 95 1.229 3.003 0.004 4.236 96 1.232 2.975 0.005 4.213 97 1.243 2.956 0.011 4.210 98 1.225 2.971 0.003 4.200 99 1.225 2.974 0.003 4.203 100 1.243 2.911 0.010 4.163 101 1.244 2.956 0.006 4.206 102 1.232 2.942 0.004 4.177 103 1.229 2.951 0.003 4.183 104 1.246 2.945 0.010 4.201 105 1.234 2.977 0.005 4.216 106 1.238 2.968 0.006 4.212 107 1.238 2.969 0.005 4.212 108 1.227 3.003 0.004 4.233 109 1.235 2.977 0.005 4.217 110 1.231 2.967 0.005 4.203 111 1.244 2.961 0.006 4.211 112 1.239 2.974 0.006 4.219 113 1.240 2.964 0.005 4.209 114 1.247 2.947 0.011 4.204 115 1.234 2.958 0.004 4.196 116 1.245 2.952 0.010 4.207 117 1.237 2.919 0.009 4.165 118 1.227 2.965 0.004 4.196 119 1.235 2.941 0.009 4.186 120 1.231 2.987 0.004 4.221 121 1.245 2.955 0.010 4.210 122 1.245 2.955 0.010 4.210 123 1.244 2.961 0.011 4.216 124 1.237 2.928 0.011 4.176 125 1.247 2.951 0.011 4.209 126 1.232 2.946 0.004 4.181 127 1.235 2.962 0.010 4.206 128 1.248 2.957 0.011 4.216 129 1.227 2.993 0.003 4.224 130 1.238 2.945 0.005 4.187 131 1.232 2.978 0.005 4.215 132 1.228 2.969 0.004 4.202 133 1.235 2.982 0.005 4.222 134 1.235 2.974 0.009 4.218 135 1.238 2.918 0.010 4.166 136 1.230 2.953 0.004 4.187 137 1.237 2.967 0.005 4.208 138 1.234 2.991 0.005 4.230 139 1.244 2.963 0.010 4.217 140 1.235 2.977 0.005 4.217 141 1.238 2.957 0.005 4.200 142 1.241 2.942 0.006 4.189 143 1.233 2.977 0.005 4.215 144 1.244 2.936 0.011 4.191 145 1.225 2.955 0.008 4.188 146 1.233 2.964 0.004 4.202 147 1.230 2.974 0.004 4.208 148 1.236 2.963 0.005 4.204 149 1.236 2.969 0.005 4.210 150 1.251 2.941 0.011 4.203 151 1.243 2.960 0.010 4.214 152 1.232 2.991 0.005 4.228 153 1.242 2.952 0.006 4.199 154 1.226 2.988 0.003 4.217 155 1.243 2.955 0.007 4.205 156 1.234 2.971 0.005 4.210 157 1.235 2.973 0.005 4.212 158 1.242 2.965 0.006 4.213 159 1.230 2.965 0.004 4.198 160 1.230 2.973 0.004 4.207 161 1.229 2.953 0.004 4.185 162 1.231 2.978 0.005 4.215 163 1.231 2.970 0.005 4.206 164 1.225 2.975 0.003 4.204 165 1.233 2.962 0.005 4.200 166 1.228 2.984 0.004 4.216 167 1.242 2.949 0.006 4.198 168 1.223 2.992 0.004 4.218 169 1.229 2.994 0.004 4.227 170 1.227 2.978 0.004 4.209 171 1.229 2.965 0.004 4.197 172 0.673 1.510 0.017 2.201 173 0.678 1.517 0.018 2.212 174 0.671 1.475 0.013 2.159 175 0.673 1.515 0.017 2.205 176 0.670 1.492 0.013 2.175 177 0.673 1.463 0.014 2.150 178 0.676 1.515 0.018 2.209 179 0.676 1.490 0.014 2.179 180 0.674 1.509 0.017 2.200 181 0.673 1.513 0.017 2.202 182 0.674 1.522 0.017 2.214 183 0.672 1.511 0.017 2.200 184 0.671 1.489 0.013 2.173 185 0.676 1.522 0.018 2.216 186 0.676 1.509 0.018 2.203 187 0.672 1.483 0.014 2.169 188 0.676 1.504 0.014 2.195 189 0.676 1.501 0.018 2.195 190 0.674 1.510 0.017 2.201 191 0.674 1.510 0.017 2.201 192 0.675 1.483 0.014 2.172 193 0.673 1.501 0.013 2.186 194 0.674 1.518 0.017 2.210 195 0.673 1.498 0.013 2.184 196 0.676 1.524 0.018 2.218 197 0.668 1.455 0.013 2.135 198 0.626 1.246 0.103 1.975 199 0.673 1.485 0.014 2.171 200 0.674 1.514 0.017 2.206 201 0.661 1.370 0.058 2.089 202 0.673 1.512 0.017 2.202 203 0.670 1.474 0.013 2.157 204 0.674 1.509 0.017 2.200 205 0.674 1.521 0.017 2.213 206 0.645 1.307 0.082 2.034 207 0.672 1.452 0.014 2.138 208 0.669 1.440 0.014 2.122 209 0.672 1.459 0.014 2.145 210 0.675 1.509 0.018 2.201 211 0.671 1.478 0.014 2.163 212 0.674 1.509 0.017 2.201 213 0.676 1.492 0.014 2.182 214 0.676 1.523 0.018 2.217 215 0.675 1.525 0.018 2.218 216 0.675 1.516 0.018 2.209 217 0.153 0.001 0.000 0.154 218 0.153 0.001 0.000 0.154 219 0.155 0.001 0.000 0.156 220 0.153 0.001 0.000 0.154 221 0.156 0.001 0.000 0.156 222 0.152 0.001 0.000 0.153 223 0.153 0.001 0.000 0.154 224 0.153 0.001 0.000 0.154 225 0.153 0.001 0.000 0.154 226 0.154 0.001 0.000 0.155 227 0.154 0.001 0.000 0.155 228 0.155 0.001 0.000 0.156 229 0.150 0.006 0.000 0.156 230 0.152 0.006 0.000 0.158 231 0.154 0.006 0.000 0.160 232 0.151 0.006 0.000 0.157 233 0.154 0.006 0.000 0.160 234 0.154 0.006 0.000 0.161 235 0.152 0.006 0.000 0.158 236 0.154 0.006 0.000 0.160 237 0.152 0.006 0.000 0.158 238 0.152 0.006 0.000 0.158 239 0.151 0.006 0.000 0.158 240 0.153 0.006 0.000 0.159 241 0.155 0.001 0.000 0.156 242 0.155 0.001 0.000 0.156 243 0.154 0.001 0.000 0.155 244 0.157 0.001 0.000 0.158 245 0.152 0.001 0.000 0.153 246 0.154 0.001 0.000 0.154 247 0.156 0.001 0.000 0.157 248 0.141 0.006 0.000 0.147 249 0.152 0.001 0.000 0.153 250 0.155 0.001 0.000 0.155 251 0.157 0.001 0.000 0.158 252 0.152 0.001 0.000 0.152 253 0.153 0.001 0.000 0.154 254 0.152 0.001 0.000 0.153 255 0.155 0.001 0.000 0.156 256 0.154 0.001 0.000 0.155 257 0.152 0.006 0.000 0.158 258 0.151 0.001 0.000 0.152 259 0.154 0.001 0.000 0.155 260 0.157 0.001 0.000 0.158 261 0.157 0.001 0.000 0.158 262 0.161 0.002 0.000 0.163 263 0.163 0.002 0.000 0.166 264 0.162 0.002 0.000 0.164 265 0.163 0.002 0.000 0.165 266 0.162 0.002 0.000 0.164 267 0.162 0.002 0.000 0.164 268 0.161 0.002 0.000 0.163 269 0.162 0.002 0.000 0.164 270 0.163 0.002 0.000 0.166 271 0.164 0.002 0.000 0.166 272 0.163 0.002 0.000 0.166 273 0.161 0.002 0.000 0.163 274 0.161 0.002 0.000 0.163 275 0.162 0.002 0.000 0.164 276 0.164 0.002 0.000 0.166 277 0.162 0.002 0.000 0.164 278 0.168 0.002 0.000 0.170 279 0.162 0.002 0.000 0.164 280 0.163 0.002 0.000 0.166 281 0.161 0.002 0.000 0.163 282 0.163 0.002 0.000 0.165 283 0.162 0.002 0.000 0.164 284 0.162 0.002 0.000 0.165 285 0.163 0.002 0.000 0.165 286 0.161 0.002 0.000 0.163 287 0.162 0.002 0.000 0.165 288 0.164 0.002 0.000 0.166 289 0.162 0.002 0.000 0.164 290 0.163 0.002 0.000 0.165 291 0.162 0.002 0.000 0.165 292 0.160 0.002 0.000 0.163 293 0.162 0.002 0.000 0.164 294 0.162 0.002 0.000 0.164 295 0.163 0.002 0.000 0.165 296 0.163 0.002 0.000 0.166 297 0.162 0.002 0.000 0.165 298 0.163 0.002 0.000 0.166 299 0.162 0.002 0.000 0.164 300 0.161 0.002 0.000 0.164 301 0.163 0.002 0.000 0.165 302 0.163 0.002 0.000 0.165 303 0.168 0.002 0.000 0.170 304 0.161 0.002 0.000 0.163 305 0.162 0.002 0.000 0.165 306 0.163 0.002 0.000 0.165 307 0.162 0.002 0.000 0.164 308 0.162 0.002 0.000 0.165 309 0.164 0.002 0.000 0.166 310 0.163 0.002 0.000 0.166 311 0.163 0.002 0.000 0.165 312 0.162 0.002 0.000 0.164 313 0.163 0.002 0.000 0.165 314 0.161 0.002 0.000 0.164 315 0.163 0.002 0.000 0.165 316 0.161 0.002 0.000 0.164 317 0.162 0.002 0.000 0.164 318 0.164 0.002 0.000 0.166 319 0.161 0.002 0.000 0.163 320 0.162 0.002 0.000 0.165 321 0.162 0.002 0.000 0.165 322 0.163 0.002 0.000 0.165 323 0.162 0.002 0.000 0.164 324 0.161 0.002 0.000 0.164 325 0.162 0.002 0.000 0.164 326 0.160 0.002 0.000 0.163 327 0.161 0.002 0.000 0.163 328 0.161 0.002 0.000 0.163 329 0.161 0.002 0.000 0.163 330 0.162 0.002 0.000 0.164 331 0.162 0.002 0.000 0.164 332 0.163 0.002 0.000 0.165 333 0.163 0.002 0.000 0.165 334 0.161 0.002 0.000 0.164 335 0.162 0.002 0.000 0.165 336 0.152 0.001 0.000 0.153 337 0.157 0.001 0.000 0.157 338 0.156 0.001 0.000 0.157 339 0.154 0.001 0.000 0.154 340 0.159 0.002 0.000 0.161 341 0.157 0.002 0.000 0.160 342 0.160 0.002 0.000 0.162 343 0.162 0.002 0.000 0.164 344 0.159 0.002 0.000 0.162 345 0.159 0.002 0.000 0.162 346 0.161 0.002 0.000 0.163 347 0.159 0.002 0.000 0.161 348 0.159 0.002 0.000 0.161 349 0.159 0.002 0.000 0.162 350 0.159 0.002 0.000 0.161 351 0.158 0.002 0.000 0.160 352 0.155 0.002 0.000 0.158 353 0.146 0.006 0.000 0.152 354 0.161 0.002 0.000 0.163 355 0.159 0.002 0.000 0.161 356 0.159 0.002 0.000 0.161 357 0.159 0.002 0.000 0.161 358 0.159 0.002 0.000 0.161 359 0.160 0.002 0.000 0.162 360 0.158 0.002 0.000 0.161 361 0.159 0.002 0.000 0.161 362 0.159 0.002 0.000 0.161 363 0.158 0.002 0.000 0.160 364 0.159 0.002 0.000 0.162 365 0.160 0.002 0.000 0.163 366 0.160 0.002 0.000 0.163 367 0.158 0.002 0.000 0.161 368 0.159 0.002 0.000 0.161 369 0.157 0.002 0.000 0.159 370 0.158 0.002 0.000 0.161 371 0.160 0.002 0.000 0.162 372 0.169 0.002 0.000 0.172 373 0.159 0.002 0.000 0.161 374 0.159 0.002 0.000 0.161 375 0.159 0.002 0.000 0.161 376 0.160 0.002 0.000 0.162 377 0.159 0.002 0.000 0.162 378 0.154 0.001 0.000 0.154 -------------------------------------------------- tot 226.71 434.23 26.42 687.36 total amount of memory used by VASP MPI-rank0 1874548. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 35162. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1161. kBytes wavefun : 1655636. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8311.356 User time (sec): 7468.284 System time (sec): 843.072 Elapsed time (sec): 8315.336 Maximum memory used (kb): 2908724. Average memory used (kb): N/A Minor page faults: 779591 Major page faults: 0 Voluntary context switches: 90281